MMsINC Database Search


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MMsINC code: MMs03246101

Type: Neutral
Formula: C₉H₁₄N₂OS

SMILES:

S(NC(C)(C)C)c1[n+]([O-])cccc1

InChI:

InChI=1/C9H14N2OS/c1-9(2,3)10-13-8-6-4-5-7-11(8)12/h4-7,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7158 kcal/mol

Physical Properties
Molecular Weight: 198.29 g/mol	logS: -2.47161	SlogP: 1.7152	Reactive groups: 0

Topological Properties
Globularity: 0.0985169	Sterimol/B1: 2.41828	Sterimol/B2: 2.53617	Sterimol/B3: 4.28977
Sterimol/B4: 5.4024	Sterimol/L: 12.4539

Surface and Volume Properties
Accessible surface: 411.17	Positive charged surface: 230.482	Negative charged surface: 180.688	Volume: 196.25
Hydrophobic surface: 309.631	Hydrophilic surface: 101.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.